(1S,2R,3S,4S,6R,7R)-1-methyl-3-(2-methylpropanoyl)-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde

C13H18O5 — CID 10562879

IUPAC(1S,2R,3S,4S,6R,7R)-1-methyl-3-(2-methylpropanoyl)-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde
SMILESCC(C)C(=O)[C@@H]1[C@H]2[C@@H](C[C@@H]1C=O)[C@H]1OO[C@]2(C)O1
InChIInChI=1S/C13H18O5/c1-6(2)11(15)9-7(5-14)4-8-10(9)13(3)16-12(8)17-18-13/h5-10,12H,4H2,1-3H3/t7-,8-,9+,10-,12-,13+/m1/s1
InChIKeyKRYKIQFHYAOMKB-CXRRDGTASA-N
MW254.28 g/mol
LogP1.31
Rot. Bonds3

About (1S,2R,3S,4S,6R,7R)-1-methyl-3-(2-methylpropanoyl)-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde

(1S,2R,3S,4S,6R,7R)-1-methyl-3-(2-methylpropanoyl)-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde (PubChem CID 10562879) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is (1S,2R,3S,4S,6R,7R)-1-methyl-3-(2-methylpropanoyl)-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde.

Molecular Properties

Compound Name(1S,2R,3S,4S,6R,7R)-1-methyl-3-(2-methylpropanoyl)-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde
PubChem CID10562879
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name(1S,2R,3S,4S,6R,7R)-1-methyl-3-(2-methylpropanoyl)-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde
SMILESCC(C)C(=O)[C@@H]1[C@H]2[C@@H](C[C@@H]1C=O)[C@H]1OO[C@]2(C)O1
InChIInChI=1S/C13H18O5/c1-6(2)11(15)9-7(5-14)4-8-10(9)13(3)16-12(8)17-18-13/h5-10,12H,4H2,1-3H3/t7-,8-,9+,10-,12-,13+/m1/s1
InChIKeyKRYKIQFHYAOMKB-CXRRDGTASA-N
XLogP1.31
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4S,6R,7R)-1-methyl-3-(2-methylpropanoyl)-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde?
The IUPAC name of (1S,2R,3S,4S,6R,7R)-1-methyl-3-(2-methylpropanoyl)-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde (CID 10562879) is (1S,2R,3S,4S,6R,7R)-1-methyl-3-(2-methylpropanoyl)-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde.
What is the SMILES notation for (1S,2R,3S,4S,6R,7R)-1-methyl-3-(2-methylpropanoyl)-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde?
The canonical SMILES for (1S,2R,3S,4S,6R,7R)-1-methyl-3-(2-methylpropanoyl)-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde is CC(C)C(=O)[C@@H]1[C@H]2[C@@H](C[C@@H]1C=O)[C@H]1OO[C@]2(C)O1.
What is the InChIKey of (1S,2R,3S,4S,6R,7R)-1-methyl-3-(2-methylpropanoyl)-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde?
The InChIKey is KRYKIQFHYAOMKB-CXRRDGTASA-N. The full InChI is InChI=1S/C13H18O5/c1-6(2)11(15)9-7(5-14)4-8-10(9)13(3)16-12(8)17-18-13/h5-10,12H,4H2,1-3H3/t7-,8-,9+,10-,12-,13+/m1/s1.
What are the key properties of (1S,2R,3S,4S,6R,7R)-1-methyl-3-(2-methylpropanoyl)-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde?
(1S,2R,3S,4S,6R,7R)-1-methyl-3-(2-methylpropanoyl)-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde has a molecular weight of 254.28 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4S,6R,7R)-1-methyl-3-(2-methylpropanoyl)-8,9,10-trioxatricyclo[5.2.1.02,6]decane-4-carbaldehyde is sourced from PubChem (CID 10562879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).